[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C13H13ClN4O2 — CID 111561385

IUPAC[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2Cl)nn1)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13ClN4O2/c14-10-3-1-2-4-12(10)18-8-11(15-16-18)13(20)17-6-5-9(19)7-17/h1-4,8-9,19H,5-7H2/t9-/m1/s1
InChIKeyPBEGMYNCPNNZMX-SECBINFHSA-N
MW292.73 g/mol
LogP1.13
Rot. Bonds2

About [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111561385) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111561385
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2Cl)nn1)N1CC[C@@H](O)C1
InChIInChI=1S/C13H13ClN4O2/c14-10-3-1-2-4-12(10)18-8-11(15-16-18)13(20)17-6-5-9(19)7-17/h1-4,8-9,19H,5-7H2/t9-/m1/s1
InChIKeyPBEGMYNCPNNZMX-SECBINFHSA-N
XLogP1.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995802
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
[1-(2-chlorophenyl)triazol-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 95157090
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)triazol-4-yl]methanone;hydrochloride
CID 120816567
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)triazol-4-yl]methanone
CID 66485055
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(2-chlorophenyl)triazole-4-carboxamide
CID 95320979
[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 167744573
[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione
CID 1499686
2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210433
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 111561385) is [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cn(-c2ccccc2Cl)nn1)N1CC[C@@H](O)C1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is PBEGMYNCPNNZMX-SECBINFHSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-10-3-1-2-4-12(10)18-8-11(15-16-18)13(20)17-6-5-9(19)7-17/h1-4,8-9,19H,5-7H2/t9-/m1/s1.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 292.73 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111561385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).